Crystal structure predictions of Pb0.5Ba0.5 Ti03 alloys under different pressures are performed based on the parti- cle swarming optimization algorithm. The predicted stable ground-state and high-pressure phases are t...Crystal structure predictions of Pb0.5Ba0.5 Ti03 alloys under different pressures are performed based on the parti- cle swarming optimization algorithm. The predicted stable ground-state and high-pressure phases are tetragonal ferroelectric （I4mm） and cubic para-electric （Fm3m）, respectively, whose structural details have not been re- ported. The pressure-induced colossal enhancements in piezoelectric response are associated with the mechanical and dynamical instabilities instead of polarization rotation. The band gap of the tetragonM phase is indirect and that of the cubic phase is always direct. As pressure increases, the alloy displays the similar band-gap behaviors to PbTiO3, while different from BaTiO5, which is attributed to the different orbital contributions to the valence bands. Our calculated results are in good agreement with the available data.展开更多
The effects of pressure on phonon modes of ferroeleetrie tetragonal P4mm and paraelectric cubic Pm3m PbTiOa are systematically investigated by using first-principles simulations. The pressure-induced tetragonal-to-cub...The effects of pressure on phonon modes of ferroeleetrie tetragonal P4mm and paraelectric cubic Pm3m PbTiOa are systematically investigated by using first-principles simulations. The pressure-induced tetragonal-to-cubie and subsequent cubic-to-tetragonal phase transitions are the second-order transitions, which are different from the phase transitions induced by temperature [Phys. Rev. Lett. 25 （1970） 167]. As pressure increases, the lowest A1 and E modes of the tetragonal phase become softer and converge to the F1u mode of the cubic phase. As pressure further increases, the lowest Flu mode first hardens and then softens again, and finally diverges into A1 and E modes. The behaviors of optical phonon modes confirm the ferroelectric-to-paraelectric-to-ferroeleetric phase transitions.展开更多
Phase transition and band structure of Cu2O are systematically investigated by using the HSE06 range-separated hybrid functional. Cubic Cu2O under pressure transforms to the metastable hexagonal phase. Our further inv...Phase transition and band structure of Cu2O are systematically investigated by using the HSE06 range-separated hybrid functional. Cubic Cu2O under pressure transforms to the metastable hexagonal phase. Our further investigations reveal that the first-order phase transition is driven by the elastic and dynamical instabilities. Furthermore, the stable band gap of cubic phase is always direct and greatly enhanced by pressure, whereas the hexagonal phase shows the semi-metallic band structure.展开更多
基金Supported by the Fundamental Research Funds for the Central Universities under Grant No 2013QNA38
文摘Crystal structure predictions of Pb0.5Ba0.5 Ti03 alloys under different pressures are performed based on the parti- cle swarming optimization algorithm. The predicted stable ground-state and high-pressure phases are tetragonal ferroelectric （I4mm） and cubic para-electric （Fm3m）, respectively, whose structural details have not been re- ported. The pressure-induced colossal enhancements in piezoelectric response are associated with the mechanical and dynamical instabilities instead of polarization rotation. The band gap of the tetragonM phase is indirect and that of the cubic phase is always direct. As pressure increases, the alloy displays the similar band-gap behaviors to PbTiO3, while different from BaTiO5, which is attributed to the different orbital contributions to the valence bands. Our calculated results are in good agreement with the available data.
基金Supported by the Fundamental Research Funds for the Central Universities under Grant No 2013RC19
文摘The effects of pressure on phonon modes of ferroeleetrie tetragonal P4mm and paraelectric cubic Pm3m PbTiOa are systematically investigated by using first-principles simulations. The pressure-induced tetragonal-to-cubie and subsequent cubic-to-tetragonal phase transitions are the second-order transitions, which are different from the phase transitions induced by temperature [Phys. Rev. Lett. 25 （1970） 167]. As pressure increases, the lowest A1 and E modes of the tetragonal phase become softer and converge to the F1u mode of the cubic phase. As pressure further increases, the lowest Flu mode first hardens and then softens again, and finally diverges into A1 and E modes. The behaviors of optical phonon modes confirm the ferroelectric-to-paraelectric-to-ferroeleetric phase transitions.
文摘Phase transition and band structure of Cu2O are systematically investigated by using the HSE06 range-separated hybrid functional. Cubic Cu2O under pressure transforms to the metastable hexagonal phase. Our further investigations reveal that the first-order phase transition is driven by the elastic and dynamical instabilities. Furthermore, the stable band gap of cubic phase is always direct and greatly enhanced by pressure, whereas the hexagonal phase shows the semi-metallic band structure.
